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3-Carbamoyl-1-(2-{[4'-(ethoxycarbonyl)-2,3'-bithiophen-5'-yl]amino}-2-oxoethyl)pyridinium
O=C(N)c1ccc[n+](c1)CC(=O)Nc3scc(c2sccc2)c3C(=O)OCC
InChI=1S/C19H17N3O4S2/c1-2-26-19(25)16-13(14-6-4-8-27-14)11-28-18(16)21-15(23)10-22-7-3-5-12(9-22)17(20)24/h3-9,11H,2,10H2,1H3,(H2-,20,21,23,24,25)/p+1
KVIIQOGCGRZRTG-UHFFFAOYSA-O
CSID:7124318, http://www.chemspider.com/Chemical-Structure.7124318.html (accessed 05:12, May 16, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.57 (Adapted Stein & Brown method) Melting Pt (deg C): 295.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.94E-016 (Modified Grain method) Subcooled liquid VP: 7.06E-013 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 11.62 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2331.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.273E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -16.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.897 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1437 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3106 (weeks-months) Biowin4 (Primary Survey Model) : 3.8867 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2351 Biowin6 (MITI Non-Linear Model): 0.0311 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9188 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.41E-011 Pa (7.06E-013 mm Hg) Log Koa (Koawin est ): 18.897 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.19E+004 Octanol/air (Koa) model: 1.94E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.0551 E-12 cm3/molecule-sec Half-Life = 0.445 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.336 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5004 Log Koc: 3.699 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.390 (BCF = 24.57) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 1.59E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.515E+014 hours (3.131E+013 days) Half-Life from Model Lake : 8.198E+015 hours (3.416E+014 days) Removal In Wastewater Treatment: Total removal: 3.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.5e-005 10.7 1000 Water 14.3 900 1000 Soil 85.5 1.8e+003 1000 Sediment 0.176 8.1e+003 0 Persistence Time: 1.72e+003 hr
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